Crystallography Open Database

Information card for entry 7226308

Preview

Coordinates	7226308.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	A-2-4 HOOC-CVT, 2-H2N-4-Cl-5-Br-6-H3C-pyrimidine
Formula	C151 H191 Br3 Cl3 N17 O36
Calculated formula	C151 H191 Br3 Cl3 N17 O36
Title of publication	Ethylene-bridged asymmetric cavitands as building blocks for supramolecular polymers and capsules
Authors of publication	Aakeröy, Christer B.; Chopade, Prashant D.; Desper, John
Journal of publication	CrystEngComm
Year of publication	2016
Journal volume	18
Journal issue	39
Pages of publication	7457
a	14.7508 ± 0.0009 Å
b	16.1947 ± 0.001 Å
c	17.6138 ± 0.0011 Å
α	75.197 ± 0.002°
β	79.775 ± 0.003°
γ	80.709 ± 0.003°
Cell volume	3973.5 ± 0.4 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0979
Residual factor for significantly intense reflections	0.0664
Weighted residual factors for significantly intense reflections	0.1843
Weighted residual factors for all reflections included in the refinement	0.2085
Goodness-of-fit parameter for all reflections included in the refinement	1.069
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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